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PUBCHEM-ZINC01408448

 MMsINC code: MMs02801425
Type: Neutral
Formula: C21H23NO2
SMILES:   OC1(CC(N(CC1(O)C)C)c1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C21H23NO2/c1-20(23)16-22(2)19(18-11-7-4-8-12-18)15-21(20,24)14-13-17-9-5-3-6-10-17/h3-12,19,23-24H,15-16H2,1-2H3/t19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.22521  SlogP: 2.69251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970162  Sterimol/B1: 2.39346  Sterimol/B2: 3.61388  Sterimol/B3: 4.59755
  Sterimol/B4: 8.14646  Sterimol/L: 16.2833 
 
 Surface and Volume Properties
  Accessible surface: 603.514  Positive charged surface: 385.596  Negative charged surface: 217.918  Volume: 333
  Hydrophobic surface: 518.886  Hydrophilic surface: 84.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02801426
PUBCHEM-ZINC01408448